N-(2-{7-[(3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide

• ChemBase编号: 581520
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1
• InChI: InChI=1S/C21H25N5O3/c1-28-17-5-2-4-16(14-17)15-25-10-8-20-24-23-19(26(20)12-11-25)7-9-22-21(27)18-6-3-13-29-18/h2-6,13-14H,7-12,15H2,1H3,(H,22,27)
• InChIKey: JCMJFPIVJYTTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
• IUPAC传统名: N-(2-{7-[(3-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
• 别名: N-{2-[7-(3-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.024201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5048226
• LogD (pH = 7.4): 0.2561033
• Log P: 0.9340684
• 摩尔折射率: 110.8066 cm^3
• 极化性: 41.225807 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.83
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6